Allow global setting of random number seed + better RepartitionedHybridTopologyFactory test #808
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Interesting.. so none of the other test functions in Also, |
jchodera
changed the title
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May also help with #815 |
ijpulidos
modified the milestones:
0.10.0 Featurepalooza: Improved automated geometric mapping, new hybrid topology factory, improved support for charge changes, and protein mutations,
0.10.1 Bugfixes and More
…energies_randomness
…energies_randomness
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Right now test_RepartitionedHybridTopologyFactory_energies fails sometimes depending on which amino is selected and the order that torsions are mapped. You can test this by running
while CUDA_VISIBLE_DEVICES= pytest -k test_RepartitionedHybridTopologyFactory_energies; do echo "works"; doneand eventually the test will fail. I looked at the output and traced the difference between a test passing and a test failing to atom index proposal order, which is random and we currently don't support setting the seed.There also is some randomness from the amino that is selected to mutate. I think instead of mutating a random amino for testing, we should mutate all of them. I will check to see how much time this adds to the test.
Some ideas:
Set random number seed in a util file, and import that generator in tests that need it instead of doing
rng = np.random.RandomState(42)everywhere